[gpaw-users] Severe convergence problems

[Ask Hjorth Larsen]

Hello

Also the text output is typically of help

Best regards
Ask

2014-08-19 13:14 GMT+02:00 Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>:
> Hi,
>
>
> On 08/19/2014 12:22 PM, Michael Busch wrote:
>>
>> Hi all,
>>
>> I am currently studying the activity of different doped MnO2 slabs. All
>> systems are based on a MnO2 structure  and contain Ta + a transition metal
>> as dopants. The structures where taken from previous calculations so the
>> starting guesses should be reasonable. While most systems converge without
>> significant problems I am having severe convergence problems for several of
>> the Ni doped oxides. All calculations are spin polarised with the spin being
>> allowed to change during the calculations. The obtained spins seem to be
>> reasonable for the system at hand. A summary of the used parameters can be
>> found below.
>>
>> Until now I tried the following to achieve convergence:
>>
>> - different eigensolvers: cg and Davidson
>> - gradually increasing smearing from 0.1 eV to values as high as 1.5 eV
>> (!)
>> - modifying the mixing parameters between 0.001 and 0.1
>>
>>
>> Is there any possibility to obtain convergence that I did not consider
>> until now?
>
> please provide the script.
> Magnetic systems are tricky.
>
> Best regards,
>
> Marcin
>
>
>>
>> All the best
>>
>> Michael
>>
>>
>>
>> calc = GPAW(
>>             xc='RPBE',
>>              h=0.15,
>>         charge=0,
>>        spinpol=True,
>>      occupations=FermiDirac(
>>                 width=1.0,
>>             fixmagmom=False
>>                          ),
>>           kpts=(2, 1, 1),
>>      convergence={'energy': 0.0005},
>>        maxiter=1024,
>>      eigensolver='cg',
>>        usesymm=True,
>>  mixer=Mixer(0.05, 5, weight=100.0),
>>            )
>>
>
>
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